N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine

C17H27FN2 — CID 29080205

IUPACN-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
SMILESCCCN[C@@H](C)c1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-3-10-19-14(2)15-8-9-17(16(18)13-15)20-11-6-4-5-7-12-20/h8-9,13-14,19H,3-7,10-12H2,1-2H3/t14-/m0/s1
InChIKeyRRSXMUMDCPNEOD-AWEZNQCLSA-N
MW278.42 g/mol
LogP4.27
Rot. Bonds5

About N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine

N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine (PubChem CID 29080205) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
PubChem CID29080205
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC NameN-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
SMILESCCCN[C@@H](C)c1ccc(N2CCCCCC2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-3-10-19-14(2)15-8-9-17(16(18)13-15)20-11-6-4-5-7-12-20/h8-9,13-14,19H,3-7,10-12H2,1-2H3/t14-/m0/s1
InChIKeyRRSXMUMDCPNEOD-AWEZNQCLSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine?
The IUPAC name of N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine (CID 29080205) is N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine is CCCN[C@@H](C)c1ccc(N2CCCCCC2)c(F)c1.
What is the InChIKey of N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine?
The InChIKey is RRSXMUMDCPNEOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27FN2/c1-3-10-19-14(2)15-8-9-17(16(18)13-15)20-11-6-4-5-7-12-20/h8-9,13-14,19H,3-7,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine?
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine has a molecular weight of 278.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine is sourced from PubChem (CID 29080205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).